2-(4-hydroxypiperidin-1-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 427912
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N2CCC(CC2)O)C(=O)O)cc1
• Canonical SMILES: OC1CCN(CC1)C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c22-15-7-11-20(12-8-15)16(17(23)24)13-3-5-14(6-4-13)19-18(25)21-9-1-2-10-21/h3-6,15-16,22H,1-2,7-12H2,(H,19,25)(H,23,24)
• InChIKey: PACRWSJVRQJTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: (4-hydroxypiperidin-1-yl)[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: (4-hydroxypiperidin-1-yl){4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.0793352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.049883
• LogD (pH = 7.4): -2.0578017
• Log P: -2.0498426
• 摩尔折射率: 95.029 cm^3
• 极化性: 35.990578 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -5.02
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4